Publications

Lin, H.; Thiel, W.; Yurchenko, S. N.; Carvajal, M.; Jensen, P. Vibrational Energies for NH₃ Based on High Level Ab Initio Potential Energy Surfaces. Journal of Chemical Physics 2002, 117, 11265–11276.

Breidung, J.; Thiel, W. Ab Initio Study of the Charge-Transfer Complex of Xenon and Dicarbon. Journal of Molecular Spectroscopy 2002, 216, 424–427.

Vyboishchikov, S. E.; Bühl, M.; Thiel, W. Mechanism of Olefin Metathesis with Catalysis by Ruthenium Carbene Complexes: Density Functional Studies on Model Systems. Chemistry-A European Journal 2002, 8, 3962–3975.

Reuter, N.; Lin, R.; Thiel, W. Green Fluorescent Proteins: Empirical Force Field for the Neutral and Deprotonated Forms of the Chromophore. Molecular Dynamics Simulation's of the Wild Type and S65T Mutant. Journal of Physical Chemistry B 2002, 106, 6310–6321.

Jagadeesh, M. N.; Thiel, W.; Köhler, J.; Fehn, A. Hydrosilylation with bis(Alkynyl)(1,5-Cyclooctadiene) Platinum Catalysts: A Density Functional Study of the Initial Activation. Organometallics 2002, 21, 2076–2087.

Hamprecht, F. A.; Thiel, W.; van Gunsteren, W. F. Chemical Library Subset Selection Algorithms: A Unified Derivation Using Spatial Statistics. Journal of Chemical Information and Computer Sciences 2002, 42, 414–428.

Lennartz, C.; Schäfer, A.; Terstegen, F.; Thiel, W. Enzymatic Reactions of Triosephosphate Isomerase: A Theoretical Calibration Study. Journal of Physical Chemistry B 2002, 106, 1758–1767.

Antes, I.; Thiel, W.; van Gunsteren, W. F. Molecular Dynamics Simulations of Photoactive Yellow Protein (PYP) in Three States of its Photocycle: A Comparison with X-Ray and NMR Data and Analysis of the Effects of Glu46 Deprotonation and Mutation. European Biophysics Journal 2002, 31, 504–520.

He, S. G.; Lin, H.; Bürger, H.; Thiel, W.; Ding, Y.; Zhu, Q. S. Calculation of the Si-H Stretching-Bending Overtones in SiHCl₃ Employing Ab Initio Potential Energy and Dipole Moment Surfaces. Journal of Chemical Physics 2002, 116, 105–111.

Jerzembeck, W.; Bürger, H.; Constantin, L.; Margulès, L.; Demaison, J.; Breidung, J.; Thiel, W. Bismuthine BiH₃: Fact or Fiction? High-Resolution Infrared, Millimeter-Wave, and Ab Initio Studies. Angewandte Chemie - International Edition 2002, 41, 2550–2552.

Jerzembeck, W.; Bürger, H.; Constantin, L.; Margulès, L.; Demaison, J.; Breidung, J.; Thiel, W. Bismutan BiH₃: Fakt oder Fiktion? Hochauflösende Infrarot-, Millimeterwellen- und Ab-Initio-Untersuchungen. Angewandte Chemie 2002, 114, 2659–2661.

Jiao, H. J.; Chen, Z. F.; Hirsch, A.; Thiel, W. Oxa- and Thia-Fullerenes (C₅₉O, C₅₉S): Closed or Opened Cages? Physical Chemistry Chemical Physics 2002, 4, 4916–4920.

Schöneboom, J. C.; Lin, H.; Reuter, N.; Thiel, W.; Cohen, S.; Ogliaro, F.; Shaik, S. The Elusive Oxidant Species of Cytochrome P450 Enzymes: Characterization by Combined Quantum Mechanical/Molecular Mechanical (QM/MM) Calculations. Journal of the American Chemical Society 2002, 124, 8142–8151.

Thiel, W. Untersuchungen zur Übergangsmetallkatalysierten Olefinpolymerisation und zur Modellierung Enzymatischer Reaktionen. In Jahrbuch der Max-Planck-Gesellschaft; Vandenhoeck & Ruprecht: Göttingen, 2002; pp 509–516.

Thiel, W. Untersuchungen zur Übergangskatalysierten Olefinpolymerisation und zur Modellierung Enzymatischer Reaktionen; Jahrbuch der Max-Planck-Gesellschaft; Vandenhoeck & Ruprecht: Göttingen, 2002; pp 509–516.